ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide

C13H15BrN4O2S — CID 18322831

IUPACethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1sc(N=C(N)N)nc1-c1ccccc1
InChIInChI=1S/C13H14N4O2S.BrH/c1-2-19-11(18)10-9(8-6-4-3-5-7-8)16-13(20-10)17-12(14)15;/h3-7H,2H2,1H3,(H4,14,15,16,17);1H
InChIKeyQGHZWHGVXLIALP-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.47
Rot. Bonds4

About ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide

ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide (PubChem CID 18322831) has the molecular formula C13H15BrN4O2S and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
PubChem CID18322831
Molecular FormulaC13H15BrN4O2S
Molecular Weight371.26 g/mol
Exact Mass370.01
IUPAC Nameethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide
SMILESBr.CCOC(=O)c1sc(N=C(N)N)nc1-c1ccccc1
InChIInChI=1S/C13H14N4O2S.BrH/c1-2-19-11(18)10-9(8-6-4-3-5-7-8)16-13(20-10)17-12(14)15;/h3-7H,2H2,1H3,(H4,14,15,16,17);1H
InChIKeyQGHZWHGVXLIALP-UHFFFAOYSA-N
XLogP2.47
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
ethyl 2-methylsulfanyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 13441328
ethyl 2-(diaminomethylideneamino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 53404567
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
2-(4,5-diphenyl-1,3-thiazol-2-yl)guanidine
CID 3147443
2-(4,5-diphenyl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 42945443
ethyl 2-(diaminomethylideneamino)-4-propyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 18694344
ethyl 2-(1-oxidopyridin-1-ium-4-yl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 66854770
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
ethyl 2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 68909460
ethyl 2-[[2-(methylamino)acetyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 120703572
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 752797

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide (CID 18322831) is ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide is Br.CCOC(=O)c1sc(N=C(N)N)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide?
The InChIKey is QGHZWHGVXLIALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S.BrH/c1-2-19-11(18)10-9(8-6-4-3-5-7-8)16-13(20-10)17-12(14)15;/h3-7H,2H2,1H3,(H4,14,15,16,17);1H.
What are the key properties of ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide?
ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide has a molecular weight of 371.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-4-phenyl-1,3-thiazole-5-carboxylate;hydrobromide is sourced from PubChem (CID 18322831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).